7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride

C16H18ClNO3 — CID 25058417

IUPAC7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride
SMILESCl.O=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1
InChIInChI=1S/C16H17NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2;1H/t11-,12+,14?;
InChIKeyJPRBPJKEDQRZIX-IEVOETTMSA-N
MW307.78 g/mol
LogP2.88
Rot. Bonds2

About 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride (PubChem CID 25058417) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride
PubChem CID25058417
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride
SMILESCl.O=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1
InChIInChI=1S/C16H17NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2;1H/t11-,12+,14?;
InChIKeyJPRBPJKEDQRZIX-IEVOETTMSA-N
XLogP2.88
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride with MolForge

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Related Compounds

7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one
CID 25058418
7-(9-azabicyclo[3.3.1]nonan-3-yloxy)chromen-2-one;hydrochloride
CID 87315248
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-methylchromen-2-one
CID 75274769
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3-ethylchromen-2-one;hydrochloride
CID 56596869
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-3-phenylchromen-2-one
CID 87521157
7-piperidin-3-yloxychromen-2-one
CID 46735671
(1S,5R)-3-(6-methoxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane;hydrochloride
CID 66721903
[(1S,2S)-2-acetyloxy-4-(2-oxochromen-7-yl)oxycyclopentyl] acetate
CID 59106375
3-(6-propan-2-yloxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane
CID 16678459
7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 853117
7-(8-azabicyclo[3.2.1]octan-3-yloxy)-3,4-dihydrochromen-2-one;hydrochloride
CID 176936725
7-[[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]-4-methyl-3-phenylchromen-2-one
CID 24989396

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride?
The IUPAC name of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride (CID 25058417) is 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride.
What is the SMILES notation for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride?
The canonical SMILES for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride is Cl.O=c1ccc2ccc(OC3C[C@H]4CC[C@@H](C3)N4)cc2o1.
What is the InChIKey of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride?
The InChIKey is JPRBPJKEDQRZIX-IEVOETTMSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c18-16-6-2-10-1-5-13(9-15(10)20-16)19-14-7-11-3-4-12(8-14)17-11;/h1-2,5-6,9,11-12,14,17H,3-4,7-8H2;1H/t11-,12+,14?;.
What are the key properties of 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride?
7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]chromen-2-one;hydrochloride is sourced from PubChem (CID 25058417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).